tricopper(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate)

• ChemBase ID: 109125
• Molecular Formular: C12H10Cu3O14
• Molecular Mass: 568.8374
• Monoisotopic Mass: 566.7958475
• SMILES: [Cu+2].[Cu+2].[O-]C(=O)CC(O)(CC(=O)[O-])C(=O)[O-].[O-]C(=O)CC(O)(CC(=O)[O-])C(=O)[O-].[Cu+2]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Cu+2].[Cu+2].[Cu+2]
• InChI: InChI=1S/2C6H8O7.3Cu/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
• InChIKey: STDMRMREKPZQFJ-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: tricopper(2+) ion bis(2-hydroxypropane-1,2,3-tricarboxylate)
• IUPAC Traditional name: tricopper(2+) ion dicitrate
• Synonyms: COPPER CITRATE

Database IDs

• CAS Number: 866-82-0
• EC Number: 231-159-6
• PubChem SID: 162096137
• PubChem CID: 6451521

CALCULATED PROPERTIES

• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 68.1352 cm^3
• Polarizability: 14.119506 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.949584

PROPERTIES

Safety Information

• RTECS: GL7056000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• Risk Statements: R:22-36/37/38-58
• Safety Statements: S:25-26-36/37/39-61

DETAILS

MP Biomedicals - 05209933

MP Biomedicals Rare Chemical collection